10600
  -OEChem-12282221353D

 22 22  0     0  0  0  0  0  0999 V2000
    1.8479    0.3057    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    0.0702   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    0.9921   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.2155   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    0.3711   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.0402    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    2.4659   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -2.5110   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.5617    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    1.2777   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.4328   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    0.7237    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -1.7484    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    2.8978    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.7947   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    2.8793    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -3.3454    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -2.5401    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.6764   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -0.3405    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    0.7816    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.3911    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10600

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.03
12 0.27
13 0.15
2 -0.18
3 -0.33
4 -0.18
5 0.18
6 -0.3
7 0.18
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 9 hydrophobe
5 1 2 3 4 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000296800000001

> <PUBCHEM_MMFF94_ENERGY>
2.6622

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8352555031263790580
161256 15 17695072093376626470
16945 1 18194680595034542638
18185500 45 18198613350748350015
193761 8 18050003591008428934
21040471 1 18339359768166606508
2748010 2 18193265304674027508
29004967 10 18191309273440513849
5084963 1 18201709682908580069

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
2.49
2.44
0.72
0.4
0.5
-0.01
0.21
-0.02
-0.91
-0.3
-0.09
0.16
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.818

> <PUBCHEM_SHAPE_VOLUME>
109.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$